1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 720270
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CC(O)CCC1)c(nn2C)C
• Canonical SMILES: OC1CCCN(C1)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C17H20N6O/c1-11-14-16(22(2)21-11)19-15(13-7-3-4-8-18-13)20-17(14)23-9-5-6-12(24)10-23/h3-4,7-8,12,24H,5-6,9-10H2,1-2H3
• InChIKey: NWNKKDKTVCBMBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-(1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1158385
• LogD (pH = 7.4): 2.1166685
• Log P: 2.116679
• 摩尔折射率: 113.6253 cm^3
• 极化性: 35.337105 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.15
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 2